3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine

C10H19F3N2O2 — CID 103531224

IUPAC3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine
SMILESCOC1CN(C(CCN)C(F)(F)F)CC1OC
InChIInChI=1S/C10H19F3N2O2/c1-16-7-5-15(6-8(7)17-2)9(3-4-14)10(11,12)13/h7-9H,3-6,14H2,1-2H3
InChIKeyATBCQJJPEWWPMR-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.61
Rot. Bonds5

About 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine

3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 103531224) has the molecular formula C10H19F3N2O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID103531224
Molecular FormulaC10H19F3N2O2
Molecular Weight256.27 g/mol
Exact Mass256.14
IUPAC Name3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine
SMILESCOC1CN(C(CCN)C(F)(F)F)CC1OC
InChIInChI=1S/C10H19F3N2O2/c1-16-7-5-15(6-8(7)17-2)9(3-4-14)10(11,12)13/h7-9H,3-6,14H2,1-2H3
InChIKeyATBCQJJPEWWPMR-UHFFFAOYSA-N
XLogP0.61
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine (CID 103531224) is 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine is COC1CN(C(CCN)C(F)(F)F)CC1OC.
What is the InChIKey of 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is ATBCQJJPEWWPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2/c1-16-7-5-15(6-8(7)17-2)9(3-4-14)10(11,12)13/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine?
3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 256.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 103531224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).